Mrv1909 12081923312D          

 36 38  0  0  0  0            999 V2000
    0.0280    3.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -3.5062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    4.3312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8530    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.6812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4799    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    2.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6864   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6864    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
 25  5  1  1  0  0  0
  6 31  1  0  0  0  0
 10 32  2  0  0  0  0
 11 35  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  2  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 32  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  CHG  2   7  -1  16   1
M  END
> <DATABASE_ID>
DB02164

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=C(C=C(C)C(C)=C3)[N+](=C2C1=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
ZLPUGFBBLGQWBS-SCRDCRAPSA-N

> <FORMULA>
C17H21N4O12PS

> <MOLECULAR_WEIGHT>
536.407

> <EXACT_MASS>
536.061429358

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.588640356799914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-5-ium-5-sulfonate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-2.884932667748517

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4921021728848325

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.354742534691443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.993182501927282

> <JCHEM_POLAR_SURFACE_AREA>
249.42999999999998

> <JCHEM_REFRACTIVITY>
115.01159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihydrate zinc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02164

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-sulfo-flavin mononucleotide

$$$$